4-吗啉苯硼酸 | 186498-02-2

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 中文名称: 4-吗啉苯硼酸
• 中文别名: 4-[4-(4,4,5,5-四甲基1,3,2-二氧硼戊环-2-基)苯基]吗啉；4-(4-吗啉基)苯硼酸；4-吗啉基苯硼酸；[4-(4-吗啉基)苯基]硼酸
• 英文名称: 4-(4-morpholinyl)phenylboronic acid
• 英文别名: (4-morpholinophenyl)boronic acid；[4-(morpholin-4-yl)phenyl]boronic acid；4-(morpholinyl)phenylboronic acid；4-Morpholinophenylboronic acid；(4-morpholin-4-ylphenyl)boronic acid
• CAS: 186498-02-2
• 化学式: C₁₀H₁₄BNO₃
• mdl: MFCD03095169
• 分子量: 207.037
• InChiKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N

物化性质

• 熔点：
  126 °C
• 沸点：
  425.9±55.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.56
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  52.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R22,R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2~8℃

SDS

Name:	4-Morpholinophenylboronic acid Material Safety Data Sheet
Synonym:	None know
CAS:	186498-02-2

Section 1 - Chemical Product MSDS Name:4-Morpholinophenylboronic acid Material Safety Data Sheet
Synonym:None know

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
186498-02-2	4-Morpholinophenylboronic acid	97+%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions.

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Section 7 - HANDLING and STORAGE
Handling:
Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 186498-02-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Off white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 126 - 127 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H14BNO3
Molecular Weight: 207.04

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, borane, oxides of borane.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 186498-02-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Morpholinophenylboronic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 186498-02-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 186498-02-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 186498-02-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-吗啉苯硼酸 在 sodium hypochlorite 、 四丁基溴化铵 、 水 作用下， 以89%的产率得到4-苯基吗啉
  参考文献：
  名称：

  次氯酸钠水溶液中芳基硼酸的实际无过渡金属原脱硼反应

  摘要：

  开发了一种简洁实用的方法，用于在 100 °C 的 NaClO 水溶液中在温和条件下对芳基硼酸进行原脱硼。该策略是低成本、无过渡金属和无碱的。

  DOI：

  10.1055/s-0040-1706298
• 作为产物：
  描述：

  4-(4-溴苯基)吗啉 在 正丁基锂 、 硼酸三异丙酯 作用下， 以 四氢呋喃 、 乙酸乙酯 、 正戊烷 为溶剂， 生成 4-吗啉苯硼酸
  参考文献：
  名称：

  Rho-kinase inhibitors

  摘要：

  公开了化合物及其衍生物，它们的合成，以及它们作为Rho激酶抑制剂的应用。本发明的这些化合物可用于抑制肿瘤生长，治疗勃起功能障碍，以及治疗其他由Rho激酶介导的疾病，例如冠心病。

  公开号：

  US20040014755A1

文献信息

• [EN] CATHEPSIN CYSTEINE PROTEASE INHIBITORS<br/>[FR] INHIBITEURS DE PROTÉASES À CYSTÉINE DE TYPE CATHEPSINES
  申请人：MERCK SHARP & DOHME

  公开号：WO2015054038A1

  公开（公告）日：2015-04-16

  This invention relates to a novel class of compounds which are cysteine protease inhibitors, including but not limited to, inhibitors of cathepsins K, L, S and B. These compounds are useful for treating diseases in which inhibition of bone resorption is indicated, such as osteoporosis.

  这项发明涉及一类新型化合物，它们是半胱氨酸蛋白酶抑制剂，包括但不限于对卡特普辛K、L、S和B的抑制剂。这些化合物可用于治疗需要抑制骨吸收的疾病，如骨质疏松症。
• [EN] INHIBITORS OF WDR5 PROTEIN-PROTEIN BINDING<br/>[FR] INHIBITEURS DE LA LIAISON PROTÉINE WDR5-PROTÉINE
  申请人：ONTARIO INST FOR CANCER RES (OICR)

  公开号：WO2017147700A1

  公开（公告）日：2017-09-08

  The present application is directed to compounds of Formula I: compounds comprising these compounds and their uses, for example as medicaments for the treatment of diseases, disorders or conditions mediated or treatable by inhibition of binding between WDR5 protein and its binding partners.

  本申请涉及到Formula I的化合物：包括这些化合物的化合物及其用途，例如作为治疗由于抑制WDR5蛋白与其结合伙伴之间结合而介导或可治疗的疾病、疾病或症状的药物。
• [DE] 2-HETEROARYLCARBONSÄUREAMIDE<br/>[EN] 2-HETEROARYL CARBOXAMIDES<br/>[FR] 2-HETEROARYLCARBOXAMIDES
  申请人：BAYER HEALTHCARE AG

  公开号：WO2003104227A1

  公开（公告）日：2003-12-18

  Die Erfindung betrifft neue 2-Heteroarylcarbonsäureamide und ihre Verwendung zur Herstellung von Arzneimitteln zur Behandlung und/oder Prophylaxe von Krankheiten und zur Verbesserung der Wahrnehmung, Konzentrationsleistung, Lernleistung und/oder Gedächtnisleistung. (I): in welcher R1 1-Aza-bicyclo [2.2.2]oct-3-yl, welches gegebenenfalls über das Sticktoffätom mit einem Rest ausgewählt aus der Gruppe C1-C4-Alkyl, Benzyl und Oxy substituiert ist, A Sauerstoff oder Schwefel, der Ring B Benzo oder Pyrido, die jeweils gegebenenfalls durch Reste aus der Reihe Halogen, Cyano, Formyl, Trifluormethyl, Trifluormethoxy, Nitro, Amino, C1-C6-Alkyl und C1-C6-Alkoxy substituiert sind, E C≡C, Aryl und Heteroaryl, wobei Aryl und Heteroaryl durch Reste aus der Reihe Halogen, Cyano, Trifluormethyl, Trifluormethyl, Trifluormethoxy, Nitro, Amino, C1-C6-Alkoxy und C1-C6-Alkyl substituiert sein Können, bedeuten, sowie die Solvate, Salze oder Solvate der Salze dieser Verbindungen.

  这项发明涉及新的2-杂环芳基羧酰胺及其用于制备用于治疗和/或预防疾病以及改善感知、注意力、学习和/或记忆能力的药物的用途。其中，R1为1-Aza-bicyclo[2.2.2]oct-3-yl，可能通过氮原子与来自C1-C4-烷基、苄基和氧的基团中的一种取代，A为氧或硫，环B为苯并或吡啶，并且可以通过来自卤素、氰基、甲酰基、三氟甲基、三氟甲氧基、硝基、氨基、C1-C6-烷基和C1-C6-烷氧基的基团取代，E为C≡C、芳基和杂环芳基，其中芳基和杂环芳基可以通过来自卤素、氰基、三氟甲基、三氟甲基、三氟甲氧基、硝基、氨基、C1-C6-烷氧基和C1-C6-烷基的基团取代，以及这些化合物的溶剂化合物、盐或盐的溶剂化合物。
• [EN] HSD17B13 INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS ET UTILISATIONS DE CEUX-CI
  申请人：INIPHARM INC

  公开号：WO2021211974A1

  公开（公告）日：2021-10-21

  Described herein are HSD17B13 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of liver disease, metabolic disease, or cardiovascular disease, such as NAFLD or NASH, or drug induced liver injury (DILI).

  本发明涉及HSD17B13抑制剂及包含所述抑制剂的药物组合物。所述化合物和组合物可用于治疗肝病、代谢性疾病或心血管疾病，例如非酒精性脂肪肝病（NAFLD）或非酒精性脂肪肝炎（NASH），或药物诱导的肝损伤（DILI）。
• Cu-Catalyzed Cyanation of Arylboronic Acids with Acetonitrile: A Dual Role of TEMPO
  作者：Yamin Zhu、Linyi Li、Zengming Shen

  DOI：10.1002/chem.201501823

  日期：2015.9.14

  acetonitrile as the “CN” source has been achieved under a Cu(cat.)/TEMPO system (TEMPO=2,2,6,6‐tetramethylpiperidine N‐oxide). The broad substrate scope includes a variety of electron‐rich and electron‐poor arylboronic acids, which react well to give the cyanated products in high to excellent yields. Mechanistic studies reveal that TEMPOCH2CN, generated in situ, is an active cyanating reagent, and shows high

  在Cu（cat。）/ TEMPO系统（TEMPO = 2,2,6,6-四甲基哌啶N-氧化物）下，通过使用乙腈作为“ CN”源实现了芳基硼酸的氰化。广泛的底物范围包括各种富电子和贫电子的芳基硼酸，它们能很好地反应，从而以高收率或优异的收率得到氰化产物。机制研究揭示，TEMPO  CH 2 CN，在原位产生，是有源氰化试剂，并示出了对于CN的形成高反应性-部分。而且，TEMPO充当廉价的氧化剂，使反应能够在铜中催化。